Catalyst Effect of Fullerene Curvature on Metal Hydrides

被引：3
|
作者：
Agnihotri, Deepak [1 ]
Sharma, Hitesh [2 ]
机构：
[1] Rayat & Bahra Inst Engg & Biotechnol, Dept Appl Sci, Mohali 144601, Punjab, India
[2] Punjab Tech Univ, DEP, Jalandhar, Punjab 144601, India
来源：
SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B | 2011年 / 1349卷
关键词：
Catalytic properties; hydrogen storage; metal hydrides; DFT; HYDROGEN STORAGE; SYSTEMS; MODEL;
D O I：
10.1063/1.3606323
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We report the results of our first principle calculation based on density functional theory on CnNaAlH4 complexes for n = 28, 32, 36, 40, 44, 50 and 60 to investigate the effect of curvature of small carbon fullerenes on hydrogen release from metal hydrides. The NaAlH4 molecule is found to interact weakly with all fullerenes considered. The hydrogen release energy is found to decrease significantly from 3.82 eV in NaAlH4 molecule to 2.46 eV, 2.82 eV, 2.53 eV, 2.14 eV, 2.89 eV, 2.21 eV, 3.20 eV in C28NaAlH4, C32NaAlH4, C36NaAlH4, C40NaAlH4, C44NaAlH4, C50NaAlH4 and C60NaAlH4 respectively.
引用
收藏
页码：1257 / +
页数：2
相关论文
共 50 条
  • [31] Nanocrystalline metal hydrides
    Zaluski, L
    Zaluska, A
    StromOlsen, JO
    JOURNAL OF ALLOYS AND COMPOUNDS, 1997, 253 : 70 - 79
  • [32] Introduction: Metal Hydrides
    Norton, Jack R.
    Sowa, John
    CHEMICAL REVIEWS, 2016, 116 (15) : 8315 - 8317
  • [33] Transition metal hydrides
    Okuda, J.
    Dedicu, A.
    Angewandte Chemie (International Edition in English), 1992, 31 (11):
  • [34] Effect of Metal Substitution on the Electronic Properties of Fullerene and Fulleropyrrolidine
    Elhaes, Hanan
    Babaier, Afaf
    Ibrahim, Medhat
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2010, 7 (03) : 536 - 541
  • [35] From Metal Hydrides to Metal Borohydrides
    Richter, Bo
    Grinderslev, Jakob B.
    Moller, Kasper T.
    Paskevicius, Mark
    Jensen, Torben R.
    INORGANIC CHEMISTRY, 2018, 57 (17) : 10768 - 10780
  • [36] Light metal hydrides and complex hydrides for hydrogen storage
    Schüth, F
    Bogdanovic, B
    Felderhoff, M
    CHEMICAL COMMUNICATIONS, 2004, (20) : 2249 - 2258
  • [37] Effects of microwave irradiation on metal hydrides and complex hydrides
    Nakamori, Y.
    Matsuo, M.
    Yamada, K.
    Tsutaoka, T.
    Orimo, S.
    Journal of Alloys and Compounds, 2007, 446-447 : 698 - 702
  • [38] Effects of microwave irradiation on metal hydrides and complex hydrides
    Nakamori, Y.
    Matsuo, M.
    Yamada, K.
    Tsutaoka, T.
    Orimo, S.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 446 : 698 - 702
  • [39] Effect of metal content on α value of catalyst
    Ning, Yingnan
    Hong, Yan
    Shao, Shipei
    Song, Hua
    Daqing Shiyou Xueyuan Xuebao/Journal of Daqing Petroleum Institute, 1995, 19 (04): : 52 - 55
  • [40] Catalytic effect of fullerene and formation of nanocomposites with complex hydrides: NaAlH4 and LiAlH4
    Teprovich, Joseph A., Jr.
    Knight, Douglas A.
    Wellons, Matthew S.
    Zidan, Ragaiy
    JOURNAL OF ALLOYS AND COMPOUNDS, 2011, 509 : S562 - S566
12345